fenpyrazamine_CONF58_water

Title:	fenpyrazamine_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437345
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
fenpyrazamine_CONF58_water
S	2.956966	0.239471	-0.613999
O	-1.192784	-2.181609	-0.979378
O	2.041348	1.841888	1.264861
N	0.595769	-1.089994	0.000506
N	0.698618	0.080253	0.757053
N	-0.752675	1.790390	1.539713
C	1.251364	-2.252601	0.662135
C	-1.468446	-0.098384	0.172395
C	-0.765039	-1.219723	-0.350953
C	-0.563423	0.665840	0.867381
C	-2.911123	0.127124	0.019555
C	1.650022	-3.307096	-0.353762
C	0.421820	-2.811901	1.807595
C	-3.417496	1.245250	-0.660714
C	1.849023	0.846668	0.607463
C	-3.797492	-0.819369	0.539109
C	-4.800379	1.385651	-0.775560
C	-2.520066	2.282557	-1.268628
C	-5.167610	-0.667903	0.409756
C	-5.671590	0.445199	-0.249573
C	4.333613	1.416036	-0.376268
C	5.460662	0.963506	-1.244468
C	5.881103	1.641915	-2.304365
H	2.174629	-1.850180	1.080233
H	2.302073	-4.033329	0.131691
H	0.797729	-3.850014	-0.756240
H	2.204441	-2.867708	-1.182889
H	-0.492816	-3.291788	1.459111
H	0.153181	-2.036723	2.526889
H	1.003983	-3.563134	2.341785
H	-3.401042	-1.679685	1.064155
H	-1.665485	2.214790	1.541249
H	-0.010960	2.248776	2.040770
H	-5.198007	2.245911	-1.300929
H	-2.285722	3.080180	-0.560355
H	-1.573900	1.859204	-1.604390
H	-3.000658	2.754686	-2.124691
H	-5.837216	-1.411443	0.821884
H	-6.740145	0.578450	-0.358586
H	4.005382	2.419125	-0.643788
H	4.622831	1.400462	0.675117
H	5.945621	0.033863	-0.965576
H	6.713028	1.292884	-2.901356
H	5.415568	2.572270	-2.607175

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C21	1.826466
S1	C15	1.757326
O2	C9	1.226013
O3	C15	1.208149
N4	N5	1.397290
N4	C7	1.489702
N4	C9	1.411436
N5	C15	1.390396
N5	C10	1.395647
N6	C10	1.323805
N6	H33	1.005643
N6	H32	1.006648
C7	H24	1.090489
C7	C13	1.520868
C7	C12	1.517542
C8	C10	1.373357
C8	C11	1.468173
C8	C9	1.423403
C11	C16	1.396938
C11	C14	1.403348
C12	H25	1.090069
C12	H27	1.089905
C12	H26	1.087728
C13	H29	1.091078
C13	H30	1.090240
C13	H28	1.090088
C14	C17	1.394728
C14	C18	1.500315
C16	H31	1.083046
C16	C19	1.384521
C17	H34	1.083590
C17	C20	1.385684
C18	H37	1.089366
C18	H36	1.089584
C18	H35	1.092140
C19	H38	1.082161
C19	C20	1.388419
C20	H39	1.082335
C21	H41	1.090550
C21	C22	1.492915
C21	H40	1.088802
C22	C23	1.326797
C22	H42	1.084989
C23	H43	1.081813
C23	H44	1.083502

Solvation input


CPCM Dielectric	-0.04661018Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1373.45412898	Eh
Nuclear Repulsion	2123.03768436	Eh
Electronic Energy	-3496.49181335	Eh
One Electron Energy	-6096.01944307	Eh
Two Electron Energy	2599.52762973	Eh
Potential Energy	-2741.95399824	Eh
Kinetic Energy	1368.49986926	Eh
Virial Ratio	2.00362021
Dispersion correction	-0.022814774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85195	-3.52547	1.32649
y	-2.33328	4.52187	2.18860
z	-0.35660	2.01782	1.66122
μ [Debye]			7.75525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1373.45412898	Eh
Final Single Point Energy	-1373.47694376
CPCM Dielectric	-0.04661018	Eh
Nuclear Repulsion	2123.03768436	Eh
Dispersion correction	-0.022814774	Eh

Report data

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